***************************************************** ***************************************************** The numerical atomic orbitals were generated by the variational optimization with OpenMX, and a patch work with mpao. A set of contraction coefficients can be found below. ***************************************************** ***************************************************** number.optpao 3 # # Br_opt.dat, Br8a_1.pao # # # NaBr_opt.dat, Br8b_2.pao # # # Br2_opt.dat, Br8c_1.pao # *************************************************** Input file *************************************************** # # File Name # System.CurrrentDir ./ # default=./ System.Name Br8.0p Log.print OFF # ON|OFF System.UseRestartfile yes # NO|YES, default=NO System.Restartfile Br8.0p # default=null # # Calculation type # eq.type sdirac # sch|sdirac|dirac calc.type pao # ALL|VPS|PAO xc.type GGA # LDA|GGA # # Atom # AtomSpecies 35 max.occupied.N 4 total.electron 35.0 valence.electron 7.0 # # parameters for solving 1D-differential equations # grid.xmin -8.2 # default=-7.0 rmin(a.u.)=exp(grid.xmin) grid.xmax 3.6 # default= 2.5 rmax(a.u.)=exp(grid.xmax) grid.num 12000 # default=4000 grid.num.output 500 # default=2000 # # SCF # scf.maxIter 60 # default=40 scf.Mixing.Type Simple # Simple|GR-Pulay scf.Init.Mixing.Weight 0.10 # default=0.300 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.500 # default=0.800 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 4 # default=6 scf.criterion 1.0e-13 # default=1.0e-9 # # Pseudo potetial, cutoff (A.U.) # vps.type MBK # BHS|TM number.vps 5 Blochl.projector.num 3 # default=1 which means KB-form local.type Polynomial # Simple|Polynomial local.part.vps 1 # default=0 local.cutoff 1.70 # default=smallest_cutoff_vps local.origin.ratio 2.30 # default=3.0 log.deri.RadF.calc off # ON|OFF log.deri.MinE -2.0 # default=-3.0 (Hartree) log.deri.MaxE 2.0 # default= 2.0 (Hartree) log.deri.num 20 # default=50 ghost.check off # ON|OFF # # Core electron density for partial core correction # pcc.ratio=rho_core/rho_V, # pcc.ratio.origin = rho_core(orgin)/rho_core(ip) # charge.pcc.calc on # ON|OFF pcc.ratio 0.1 # default=1.0 pcc.ratio.origin 10.0 # default=6.0 # # Pseudo atomic orbitals # maxL.pao 4 # default=2 num.pao 15 # default=7 radial.cutoff.pao 8.0 # default=5.0 (Bohr) height.of.wall 20000.0 # default=4000.0 (Hartree) rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge search.LowerE -3.000 # default=-3.000 (Hartree) search.UpperE 60.000 # default=20.000 (Hartree) num.of.partition 2000 # default=300 matching.point.ratio 0.70 # default=0.67 ***************************************************** SCF history in all electron calculations ***************************************************** SCF= 1 Eeigen=-1935.7220704391796 (Hartree) NormRD=5472.0755777907725 SCF= 2 Eeigen=-1840.9844039400464 (Hartree) NormRD=5970.2918934354011 SCF= 3 Eeigen=-1841.1328271608920 (Hartree) NormRD=5958.3249198030217 SCF= 4 Eeigen=-1820.5143739382727 (Hartree) NormRD=1298.5878186427622 SCF= 5 Eeigen=-1587.8665649786853 (Hartree) NormRD=297.3862807162743 SCF= 6 Eeigen=-1572.5404902319242 (Hartree) NormRD= 86.7963444129044 SCF= 7 Eeigen=-1529.1997849985005 (Hartree) NormRD= 19.1323664717271 SCF= 8 Eeigen=-1528.2962619548193 (Hartree) NormRD= 4.6317596186230 SCF= 9 Eeigen=-1526.5690096366973 (Hartree) NormRD= 1.1184666506602 SCF= 10 Eeigen=-1525.9959110145660 (Hartree) NormRD= 0.2714057939123 SCF= 11 Eeigen=-1525.7064246570264 (Hartree) NormRD= 0.0660197769209 SCF= 12 Eeigen=-1525.5624595153558 (Hartree) NormRD= 0.0161041981825 SCF= 13 Eeigen=-1525.4888736811631 (Hartree) NormRD= 0.0039377406281 SCF= 14 Eeigen=-1525.4512815594269 (Hartree) NormRD= 0.0009648292772 SCF= 15 Eeigen=-1525.4321035260136 (Hartree) NormRD= 0.0002368076999 SCF= 16 Eeigen=-1525.4223483198066 (Hartree) NormRD= 0.0000582037248 SCF= 17 Eeigen=-1525.4174002186007 (Hartree) NormRD= 0.0000143220272 SCF= 18 Eeigen=-1525.4148969302205 (Hartree) NormRD= 0.0000035275003 SCF= 19 Eeigen=-1525.4136333762920 (Hartree) NormRD= 0.0000008694942 SCF= 20 Eeigen=-1525.4129968651757 (Hartree) NormRD= 0.0000002144605 SCF= 21 Eeigen=-1525.4126767842074 (Hartree) NormRD= 0.0000000529256 SCF= 22 Eeigen=-1525.4125160728556 (Hartree) NormRD= 0.0000000130674 SCF= 23 Eeigen=-1525.4124354828857 (Hartree) NormRD= 0.0000000032277 SCF= 24 Eeigen=-1525.4123951391755 (Hartree) NormRD= 0.0000000007976 SCF= 25 Eeigen=-1525.4123749525743 (Hartree) NormRD= 0.0000000001971 SCF= 26 Eeigen=-1525.4123669062317 (Hartree) NormRD= 0.0000000000707 SCF= 27 Eeigen=-1525.4123659533725 (Hartree) NormRD= 0.0000000000600 SCF= 28 Eeigen=-1525.4123658912704 (Hartree) NormRD= 0.0000000000593 SCF= 29 Eeigen=-1525.4123658801773 (Hartree) NormRD= 0.0000000000592 SCF= 30 Eeigen=-1525.4123658690851 (Hartree) NormRD= 0.0000000000591 SCF= 31 Eeigen=-1525.4123658580115 (Hartree) NormRD= 0.0000000000590 SCF= 32 Eeigen=-1525.4123658469427 (Hartree) NormRD= 0.0000000000589 SCF= 33 Eeigen=-1525.4123658358915 (Hartree) NormRD= 0.0000000000587 SCF= 34 Eeigen=-1525.4123658248354 (Hartree) NormRD= 0.0000000000586 SCF= 35 Eeigen=-1525.4123658137974 (Hartree) NormRD= 0.0000000000585 SCF= 36 Eeigen=-1525.4123658027786 (Hartree) NormRD= 0.0000000000584 SCF= 37 Eeigen=-1525.4123657917735 (Hartree) NormRD= 0.0000000000583 SCF= 38 Eeigen=-1525.4123657807768 (Hartree) NormRD= 0.0000000000581 SCF= 39 Eeigen=-1525.4123657697903 (Hartree) NormRD= 0.0000000000580 SCF= 40 Eeigen=-1525.4123657588132 (Hartree) NormRD= 0.0000000000579 SCF= 41 Eeigen=-1525.4123657478556 (Hartree) NormRD= 0.0000000000578 SCF= 42 Eeigen=-1525.4123657368821 (Hartree) NormRD= 0.0000000000577 SCF= 43 Eeigen=-1525.4123657259427 (Hartree) NormRD= 0.0000000000576 SCF= 44 Eeigen=-1525.4123657150039 (Hartree) NormRD= 0.0000000000575 SCF= 45 Eeigen=-1525.4123657040875 (Hartree) NormRD= 0.0000000000573 SCF= 46 Eeigen=-1525.4123656931724 (Hartree) NormRD= 0.0000000000572 SCF= 47 Eeigen=-1525.4123656822578 (Hartree) NormRD= 0.0000000000571 SCF= 48 Eeigen=-1525.4123656713659 (Hartree) NormRD= 0.0000000000570 SCF= 49 Eeigen=-1525.4123656604843 (Hartree) NormRD= 0.0000000000569 SCF= 50 Eeigen=-1525.4123656496001 (Hartree) NormRD= 0.0000000000568 SCF= 51 Eeigen=-1525.4123656387264 (Hartree) NormRD= 0.0000000000566 SCF= 52 Eeigen=-1525.4123656278632 (Hartree) NormRD= 0.0000000000565 SCF= 53 Eeigen=-1525.4123656170366 (Hartree) NormRD= 0.0000000000564 SCF= 54 Eeigen=-1525.4123656062065 (Hartree) NormRD= 0.0000000000563 SCF= 55 Eeigen=-1525.4123655953936 (Hartree) NormRD= 0.0000000000562 SCF= 56 Eeigen=-1525.4123655845895 (Hartree) NormRD= 0.0000000000561 SCF= 57 Eeigen=-1525.4123655737951 (Hartree) NormRD= 0.0000000000560 SCF= 58 Eeigen=-1525.4123655630133 (Hartree) NormRD= 0.0000000000559 SCF= 59 Eeigen=-1525.4123655522303 (Hartree) NormRD= 0.0000000000557 SCF= 60 Eeigen=-1525.4123655414530 (Hartree) NormRD= 0.0000000000000 ***************************************************** Eigenvalues (Hartree) in the all electron calculation ***************************************************** n= 1 l= 0 -489.0628127500565 n= 2 l= 0 -63.6427436492771 n= 2 l= 1 -56.1469825784870 n= 3 l= 0 -8.7408659777564 n= 3 l= 1 -6.3715803465134 n= 3 l= 2 -2.4496140071291 n= 4 l= 0 -0.7378190967609 n= 4 l= 1 -0.2872729944916 ***************************************************** Energies (Hartree) in the all electron calculation ***************************************************** Eeigen = -1525.4123655414530 Ekin = 2666.3101519723627 EHart = 1108.0905325436522 Exc = -92.3266110450845 Eec = -6288.1470715000823 Etot = Ekin + EHart + Exc + Eec Etot = -2606.0729980291521 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 4 Mul=15 l mu 0 0 -0.73782621260610 l mu 0 1 0.03453711357320 l mu 0 2 0.41657357973093 l mu 0 3 1.01412666400922 l mu 0 4 1.80556573815799 l mu 0 5 2.77070893587284 l mu 0 6 3.89134760366925 l mu 0 7 5.14846004712825 l mu 0 8 6.53008042149553 l mu 0 9 8.04287698003348 l mu 0 10 9.70791066592679 l mu 0 11 11.54038009616142 l mu 0 12 13.54168099173858 l mu 0 13 15.70716605222076 l mu 0 14 18.03368881401214 l mu 1 0 -0.28727264915466 l mu 1 1 0.13173316695388 l mu 1 2 0.55570743346963 l mu 1 3 1.17927659713198 l mu 1 4 1.98832092938430 l mu 1 5 2.96788297546940 l mu 1 6 4.10642675211932 l mu 1 7 5.39714798433356 l mu 1 8 6.84043006154360 l mu 1 9 8.44207340320387 l mu 1 10 10.20729317777548 l mu 1 11 12.13686095539368 l mu 1 12 14.22829228606599 l mu 1 13 16.47916670081456 l mu 1 14 18.88913554693229 l mu 2 0 0.12835830361254 l mu 2 1 0.39395207922420 l mu 2 2 0.86176761828686 l mu 2 3 1.51821782156246 l mu 2 4 2.34829222826875 l mu 2 5 3.34489493496115 l mu 2 6 4.50804995472380 l mu 2 7 5.84207905198022 l mu 2 8 7.34822297271346 l mu 2 9 9.02261158130819 l mu 2 10 10.86002036047925 l mu 2 11 12.85811022714443 l mu 2 12 15.01791809735923 l mu 2 13 17.34090840598163 l mu 2 14 19.82671660730364 l mu 3 0 0.30738600565301 l mu 3 1 0.70334185105011 l mu 3 2 1.23009081309070 l mu 3 3 1.90971238498729 l mu 3 4 2.75032007106392 l mu 3 5 3.76185333340760 l mu 3 6 4.95215828601724 l mu 3 7 6.32441244207035 l mu 3 8 7.87635417027237 l mu 3 9 9.60216547431494 l mu 3 10 11.49578853897570 l mu 3 11 13.55370327271435 l mu 3 12 15.77554590767428 l mu 3 13 18.16230394626323 l mu 3 14 20.71409629383712 l mu 4 0 0.47210870672545 l mu 4 1 0.98653683713960 l mu 4 2 1.64213978786067 l mu 4 3 2.45171792676318 l mu 4 4 3.42484166095641 l mu 4 5 4.56900490244571 l mu 4 6 5.88843468604375 l mu 4 7 7.38225241647136 l mu 4 8 9.04678354914296 l mu 4 9 10.87883691660404 l mu 4 10 12.87718343657926 l mu 4 11 15.04134940493713 l mu 4 12 17.36976592743306 l mu 4 13 19.85992772958538 l mu 4 14 22.51025348181679 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 4 PAO.Mul 15